N-[2-methyl-1-[(6S)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide

C28H33N3O5S — CID 59635726

IUPACN-[2-methyl-1-[(6S)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide
SMILESC[C@@H](c1ccc(-c2ccc(=O)[nH]c2)cc1)N1CC[C@](CC(C)(C)NS(C)(=O)=O)(c2ccccc2)OC1=O
InChIInChI=1S/C28H33N3O5S/c1-20(21-10-12-22(13-11-21)23-14-15-25(32)29-18-23)31-17-16-28(36-26(31)33,24-8-6-5-7-9-24)19-27(2,3)30-37(4,34)35/h5-15,18,20,30H,16-17,19H2,1-4H3,(H,29,32)/t20-,28-/m0/s1
InChIKeyDHQQQLDMCDRKDE-MMTVBGGISA-N
MW523.66 g/mol
LogP4.56
Rot. Bonds8

About N-[2-methyl-1-[(6S)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide

N-[2-methyl-1-[(6S)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide (PubChem CID 59635726) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is N-[2-methyl-1-[(6S)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-methyl-1-[(6S)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide
PubChem CID59635726
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC NameN-[2-methyl-1-[(6S)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide
SMILESC[C@@H](c1ccc(-c2ccc(=O)[nH]c2)cc1)N1CC[C@](CC(C)(C)NS(C)(=O)=O)(c2ccccc2)OC1=O
InChIInChI=1S/C28H33N3O5S/c1-20(21-10-12-22(13-11-21)23-14-15-25(32)29-18-23)31-17-16-28(36-26(31)33,24-8-6-5-7-9-24)19-27(2,3)30-37(4,34)35/h5-15,18,20,30H,16-17,19H2,1-4H3,(H,29,32)/t20-,28-/m0/s1
InChIKeyDHQQQLDMCDRKDE-MMTVBGGISA-N
XLogP4.56
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-methyl-1-[(6S)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-[(6S)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide?
The IUPAC name of N-[2-methyl-1-[(6S)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide (CID 59635726) is N-[2-methyl-1-[(6S)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[2-methyl-1-[(6S)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide?
The canonical SMILES for N-[2-methyl-1-[(6S)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide is C[C@@H](c1ccc(-c2ccc(=O)[nH]c2)cc1)N1CC[C@](CC(C)(C)NS(C)(=O)=O)(c2ccccc2)OC1=O.
What is the InChIKey of N-[2-methyl-1-[(6S)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide?
The InChIKey is DHQQQLDMCDRKDE-MMTVBGGISA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-20(21-10-12-22(13-11-21)23-14-15-25(32)29-18-23)31-17-16-28(36-26(31)33,24-8-6-5-7-9-24)19-27(2,3)30-37(4,34)35/h5-15,18,20,30H,16-17,19H2,1-4H3,(H,29,32)/t20-,28-/m0/s1.
What are the key properties of N-[2-methyl-1-[(6S)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide?
N-[2-methyl-1-[(6S)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide has a molecular weight of 523.66 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-[(6S)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propan-2-yl]methanesulfonamide is sourced from PubChem (CID 59635726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).